ethyl (2R)-2-butyl-2-methyl-5-oxocyclopentane-1-carboxylate

C13H22O3 — CID 101374947

IUPACethyl (2R)-2-butyl-2-methyl-5-oxocyclopentane-1-carboxylate
SMILESCCCC[C@]1(C)CCC(=O)C1C(=O)OCC
InChIInChI=1S/C13H22O3/c1-4-6-8-13(3)9-7-10(14)11(13)12(15)16-5-2/h11H,4-9H2,1-3H3/t11?,13-/m1/s1
InChIKeyGABZSCVSTWXPKK-GLGOKHISSA-N
MW226.32 g/mol
LogP2.73
Rot. Bonds5

About ethyl (2R)-2-butyl-2-methyl-5-oxocyclopentane-1-carboxylate

ethyl (2R)-2-butyl-2-methyl-5-oxocyclopentane-1-carboxylate (PubChem CID 101374947) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl (2R)-2-butyl-2-methyl-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-2-butyl-2-methyl-5-oxocyclopentane-1-carboxylate
PubChem CID101374947
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl (2R)-2-butyl-2-methyl-5-oxocyclopentane-1-carboxylate
SMILESCCCC[C@]1(C)CCC(=O)C1C(=O)OCC
InChIInChI=1S/C13H22O3/c1-4-6-8-13(3)9-7-10(14)11(13)12(15)16-5-2/h11H,4-9H2,1-3H3/t11?,13-/m1/s1
InChIKeyGABZSCVSTWXPKK-GLGOKHISSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-butyl-2-methyl-5-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (2R)-2-butyl-2-methyl-5-oxocyclopentane-1-carboxylate (CID 101374947) is ethyl (2R)-2-butyl-2-methyl-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (2R)-2-butyl-2-methyl-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (2R)-2-butyl-2-methyl-5-oxocyclopentane-1-carboxylate is CCCC[C@]1(C)CCC(=O)C1C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-butyl-2-methyl-5-oxocyclopentane-1-carboxylate?
The InChIKey is GABZSCVSTWXPKK-GLGOKHISSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-6-8-13(3)9-7-10(14)11(13)12(15)16-5-2/h11H,4-9H2,1-3H3/t11?,13-/m1/s1.
What are the key properties of ethyl (2R)-2-butyl-2-methyl-5-oxocyclopentane-1-carboxylate?
ethyl (2R)-2-butyl-2-methyl-5-oxocyclopentane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-butyl-2-methyl-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 101374947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).